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At least 127 records · Page 7

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NASA NTRS1998

SPARCLE: Validation of Observing System Simulations (SPace Readiness Coherent Lidar Experiment)

NASA recently approved a mission to fly a Doppler Wind Lidar (DWL) on a U.S. Space Shuttle. SPARCLE, managed by Marshall Space Flight Center in Huntsville, AL, is targeted for launch in March 2001. This mission is viewed as a necessary demonstration of a solid state (2 micron) lidar using coherent detection before committing resources to a 3-5 year research or operational mission. While, to many, this shuttle mission is seen as the first step in a series leading to a fully operational wind observing system, to others, it is a chance to validate predictions of performance based upon theoretical models, analyses of airborne and ground-based data, and sophisticated observing system simulation experiments. This paper will be presented in two parts: first a brief overview of the SPARCLE mission and second, a summary of current performance predictions and key contributions from ground- based and airborne DWL research. The SPARCLE instrument is a 100 mJ, 6 Hz, diode-pumped 2-micron laser with a .25 m telescope using heterodyne mixing in a fiber and an InGaAs detector. A 25 cm silicon wedge scanner will be used in step-stare modes with dwells ranging from 60 seconds to .5 seconds. Pointing knowledge is achieved with a dedicated GPS/INS mounted close to the lidar. NASA's Hitchhiker program is providing the instrument enclosures (2 cans) and mission logistics support. An on-board data system is sized to record 150 Gbytes of raw signal from a two 400 MHZ A/D converters. On-board signal processing will be used to control the frequency of the Local Oscillator. SPARCLE is predicted to have a single shot backscatter sensitivity near 1x10(exp -6) m-1 sr-1, To achieve higher sensitivity, shot accumulation will be employed. Ground-based, 2 micron DWLs have been used to assess the benefits of shot accumulation (approximately SQRT for SNR). Airborne programs like MACAWS have provided good datasets for evaluating various sampling strategies and signal processing algorithms. Using these real data to calibrate our simulation models, we can describe when and how well SPARCLE is expected to preform. Outputs from these performance models will be presented.

Emmitt, G. D.↗

NASA NTRS2018

Generation of Mars Helicopter Rotor Model for Comprehensive Analyses

The present research is aimed at providing a performance model for the Mars Helicopter (MH), to understand the complexity of the flow, and identify future regions of improvement. The low density of the Martian atmosphere and the relatively small MH rotor, result in very low chord-based Reynolds number flows. The low density and Reynolds numbers reduce the lifting force and lifting efficiency, respectively. The high drag coefficients in subcritical flow, especially for thicker sections, are attributed to laminar separation from the rear of the airfoil. In the absence of test data, efforts have been made to explore these effects using prior very low Reynolds number research efforts. The rotor chord-based Reynolds number range is observed to be subcritical, which makes boundary layer transition unlikely to occur. The state of the two-dimensional rotor boundary layer in hover is approximated by calculating the instability point, laminar separation point, and the transition location to provide understanding of the flow state in the high Mach-low Reynolds number regime. The results are used to investigate the need for turbulence modeling in Computational Fluid Dynamics (CFD) calculations afterwards. The goal is to generate a performance model for the MH rotor for a free wake analysis, because the computational budget for a complete Navier-Stokes solution for a rotating body-fitted rotor is substantial. In this study, a Reynolds-Averaged Navier-Stokes (RANS) based approach is used to generate the airfoil deck using C81Gen with stitched experimental data for very high angles of attack. A full Grid Resolution Study is performed and over 4,500 cases are completed to create the full airfoil deck. The laminar separation locations are predicted within the accuracy of the approximate method when compared with the CFD calculations. The model is presented through airfoil data tables (c81 files) that are used by comprehensive rotor analysis codes such as CAMRADII, or the mid-fidelity CFD solver RotCFD. Finally, the rotor performance is compared with experimental data from the 25ft Space Simulator at the NASA Jet Propulsion Laboratory (JPL) and shows good correlation for the rotor Figure of Merit over the available thrust range.

Model↗

DOE OSTI2024

Evolution of the Electronic and Excitonic Properties in 2D Ruddlesden–Popper Perovskites Induced by Bifunctional Ligands

2D Ruddlesden–Popper metal‐halide perovskites exhibit structural diversity due to a variety of choices of organic ligands. Incorporating bifunctional ligands in such materials is particularly intriguing since it can result in novel electronic properties and functions. However, an in‐depth understanding of the effects of bifunctional ligands on perovskite structures and, consequently, their electronic and excitonic properties, is still lacking. Here, in this work, n = 1 2D perovskites built with organic ligands containing ─CN, ─OH, ─COOH, ─phenyl (Ph), and ─CH 3 functional groups are investigated using ultraviolet and inverse photoemission spectroscopies, density functional theory calculations, and tight‐binding model analyses. The experimentally determined electronic gaps of the ─CN, ─COOH, ─Ph, and ─CH 3 based perovskites exhibit a strong correlation with the in‐plane Pb─I─Pb bond angle, while the ─OH based perovskite deviates from the linear trend. Based on the band structure calculations, this anomaly is attributed to the out‐of‐plane dispersion, caused predominantly by significant interlayer electronic coupling that is present in ─OH based perovskites. These results highlight the complex and diverse impacts of organic ligands on electronic properties, especially in terms of the involvement of strong interlayer electronic coupling. The impact of the bifunctional ligands on the evolution of the exciton binding energy is also addressed.

2D perovskites↗

DOE OSTI2021

Single-top-quark production in the t-channel at NNLO

We present a calculation of t-channel single-top-quark production and decay in the five-flavor scheme at NNLO. Our results resolve a disagreement between two previous calculations of this process that found a difference in the inclusive cross section at the level of the NNLO coefficient itself. We compare in detail with the previous calculations at the inclusive, differential and fiducial level including b-quark tagging at a fixed scale μ = m t . In addition, we advocate the use of double deep inelastic scattering (DDIS) scales ( μ 2 = Q 2 for the light-quark line and μ 2 = Q 2 + m t 2 for the heavy-quark line) that maximize perturbative stability and allow for robust scale uncertainties. All NNLO and NLOⓍNLO contributions for production and decay are included in the on-shell and vertex-function approximation. We present fiducial and differential results for a variety of observables used in Standard Model and Beyond Standard Model analyses, and find an important difference between the NLO and NNLO predictions of exclusive t + n-jet cross sections. Overall we find that NNLO corrections are crucial for a precise identification of the t-channel process.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Twin formation from a twin boundary in Mg during in-situ nanomechanical testing

An important fundamental question regarding deformation twinning is whether it is possible for twins to nucleate at boundaries or interfaces when specific stress fields are present. A corollary that follows from this question is: if this is indeed possible, what determines the proper stress field and how does it occur at the nanoscale? Here, we demonstrate the application of an in-situ nanoindentation approach to confine and dynamically capture the stages in the formation of a deformation twin at an internal twin boundary in single crystal Mg. We observe the formation of contraction twin embryos at the pre-existing extension twin boundary, and the subsequent propagation of the twin embryos into the crystal. We reveal an intermediate step, involving the coalescence of tiny embryos into a larger embryo before the nucleus emanates into the crystal. De-twinnning of the twin embryos is captured during unloading and shown to leave a remnant nanosized twin (<10 nm) after complete unloading. A 3D full-field, crystal plasticity model identifies that the twin type and variant selection of the stable embryo are governed by the internal local stress state prevailing at the pre-existing twin boundary. The possible role played by dislocations and boundary structure (incoherent vs. coherent) in embryo formation, as suggested by the TEM and modeling analyses, are discussed.

grains and interfaces, magnesium alloys, plasticit↗

DOE OSTI2016

Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures

There is a dearth of experimental data which examine the fundamental low-temperature ignition (T < 900 K) behavior of toluene resulting in a lack of data for the construction, validation, and interpretation of chemical kinetic models for commercial fuels. In order to gain a better understanding of its combustion chemistry, dimethyl ether (DME) has been used as a radical initiator to induce ignition in this highly knock resistant aromatic, and its influence on the combustion of toluene ignition was studied in both shock tube and rapid compression machines as a function of temperature (624–1459 K), pressure (20–40 atm), equivalence ratio (0.5–2.0), and blending ratio (100% toluene, 76% toluene (76T/24D), 58% toluene (58T/42D), 26% toluene (26T/74D) and 100% DME). We use several literature chemical kinetic models to interpret our experimental results. For mixtures containing high concentrations of toluene at low-temperatures none of these are capable of reproducing experiment. This then implies an incomplete understanding of the low-temperature oxidation pathways which control its ignition in our experimental reactors, and by extension, in spark- (SI) and compression-ignition (CI) engines, and an updated detailed chemical kinetic model is presented for engineering applications. Model analyses indicate that although the initial fate of the fuel is dominated by single-step H-atom abstraction reactions from both the benzylic and phenylic sites, the subsequent fate of the allylic and vinylic radicals formed is much more complex. Further experimental and theoretical endeavors are required to gain a holistic qualitative and quantitative chemical kinetics based understanding of the combustion of pure toluene, toluene blends, and commercial fuels containing other aromatic components, at temperatures of relevance to SI and CI engines.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Subsurface microbial communities as a tool for characterizing regional-scale groundwater flow

Subsurface microbial community distribution patterns are influenced by biogeochemical and groundwater fluxes and may inform hydraulic connections along groundwater-flow paths. This study examined the regional-scale microbial community of the Death Valley Regional Flow System and evaluated whether subsurface communities can be used to identify groundwater-flow paths between recharge and discharge areas. Samples were collected from 36 sites in three groundwater basins: Pahute Mesa–Oasis Valley (PMOV), Ash Meadows (AM), and Alkali Flat–Furnace Creek Ranch (AFFCR). Microbial diversity within and between communities varied by location, and communities were separated into two overall groups that affiliated with the AM and PMOV/AFFCR basins. Network analysis revealed patterns between clusters of common microbes that represented groundwaters with similar geochemical conditions and largely corroborated hydraulic connections between recharge and discharge areas. Null model analyses identified deterministic and stochastic ecological processes contributing to microbial community assemblages. Most communities were more different than expected and governed by dispersal limitation, geochemical differences, or undominating processes. However, certain communities from sites located within or near the Nevada National Security Site were more similar than expected and dominated by homogeneous dispersal or selection. Overall, the (dis)similarities between the microbial communities of DVRFS recharge and discharge areas supported previously documented hydraulic connections between: (1) Spring Mountains and Ash Meadows; (2) Frenchman and Yucca Flat and Amargosa Desert; and (3) Amargosa Desert and Death Valley. However, only a portion of the flow path between Pahute Mesa and Oasis Valley could be supported by microbial community analyses, likely due to well-associated artifacts in samples from the two Oasis Valley sites. This study demonstrates the utility of combining microbial data with hydrologic, geologic, and water-chemistry information to comprehensively characterize groundwater systems, highlighting both strengths and limitations of this approach.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Response of Extreme Rainfall to Atmospheric Warming and Wetting: Implications for Hydrologic Designs Under a Changing Climate

Understanding the processes of rainfall extremes and their response to anthropogenic climate change is pivotal for improved adaptation of unprecedented flood hazards around the world. Here we take the record-breaking 20 July 2021 storm over central China as an example. We investigate the response of this particular storm to atmospheric warming (i.e., increase in air temperature) and wetting (i.e., increase in atmospheric moisture content) based on a series of convection-permitting model simulations. Our results show non-monotonic changes of the space-time rainfall variability to either increased temperature or atmospheric moisture content. The most extreme rain rate is produced when relative humidity is increased by 20~40 % or temperature is increased by less than 2°C. The non-monotonic rainfall response is more clearly revealed at fine spatial (100-1000 km 2 ) and temporal scales (less than 6 hours) rather than over the entire domain (~10 4 km 2 ) and aggregated over the storm duration (around two days). This is mainly attributable to the distinct feedbacks from atmospheric dynamics (i.e., moisture convergence and interaction with regional topography) rather than regulated by thermodynamic changes alone. Furthermore, atmospheric warming poses notable changes in the vertical structure of storm cells, contributing to reduced areal reduction factors at small spatial scales and short durations, while atmospheric wetting additionally modifies storm evolution properties. Our modeling analyses challenge the existing practices for hydrologic designs under a changing climate, highlighting particular vulnerability for cities or small basins to short-duration rainfall extremes and the resultant flash flood hazards.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Gene-informed decomposition model predicts lower soil carbon loss due to persistent microbial adaptation to warming

Abstract Soil microbial respiration is an important source of uncertainty in projecting future climate and carbon (C) cycle feedbacks. However, its feedbacks to climate warming and underlying microbial mechanisms are still poorly understood. Here we show that the temperature sensitivity of soil microbial respiration ( Q 10 ) in a temperate grassland ecosystem persistently decreases by 12.0 ± 3.7% across 7 years of warming. Also, the shifts of microbial communities play critical roles in regulating thermal adaptation of soil respiration. Incorporating microbial functional gene abundance data into a microbially-enabled ecosystem model significantly improves the modeling performance of soil microbial respiration by 5–19%, and reduces model parametric uncertainty by 55–71%. In addition, modeling analyses show that the microbial thermal adaptation can lead to considerably less heterotrophic respiration (11.6 ± 7.5%), and hence less soil C loss. If such microbially mediated dampening effects occur generally across different spatial and temporal scales, the potential positive feedback of soil microbial respiration in response to climate warming may be less than previously predicted.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Spin-valley locking and bulk quantum Hall effect in a noncentrosymmetric Dirac semimetal BaMnSb 2

Spin-valley locking in monolayer transition metal dichalcogenides has attracted enormous interest, since it offers potential for valleytronic and optoelectronic applications. Such an exotic electronic state has sparsely been seen in bulk materials. Here, we report spin-valley locking in a Dirac semimetal BaMnSb 2 . This is revealed by comprehensive studies using first principles calculations, tight-binding and effective model analyses, angle-resolved photoemission spectroscopy measurements. Moreover, this material also exhibits a stacked quantum Hall effect (QHE). The spin-valley degeneracy extracted from the QHE is close to 2. This result, together with the Landau level spin splitting, further confirms the spin-valley locking picture. In the extreme quantum limit, we also observed a plateau in the z-axis resistance, suggestive of a two-dimensional chiral surface state present in the quantum Hall state. These findings establish BaMnSb 2 as a rare platform for exploring coupled spin and valley physics in bulk single crystals and accessing 3D interacting topological states.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Wide-range continuous tuning of the thermal conductivity of La0.5Sr0.5CoO3-δ films via room-temperature ion-gel gating

Abstract Solid-state control of the thermal conductivity of materials is of exceptional interest for novel devices such as thermal diodes and switches. Here, we demonstrate the ability to continuously tune the thermal conductivity of nanoscale films of La 0.5 Sr 0.5 CoO 3- δ (LSCO) by a factor of over 5, via a room-temperature electrolyte-gate-induced non-volatile topotactic phase transformation from perovskite (with δ ≈ 0.1) to an oxygen-vacancy-ordered brownmillerite phase (with δ = 0.5), accompanied by a metal-insulator transition. Combining time-domain thermoreflectance and electronic transport measurements, model analyses based on molecular dynamics and Boltzmann transport equation, and structural characterization by X-ray diffraction, we uncover and deconvolve the effects of these transitions on heat carriers, including electrons and lattice vibrations. The wide-range continuous tunability of LSCO thermal conductivity enabled by low-voltage (below 4 V) room-temperature electrolyte gating opens the door to non-volatile dynamic control of thermal transport in perovskite-based functional materials, for thermal regulation and management in device applications.

42 ENGINEERING↗

DOE OSTI2018

Correlating the electrocatalytic stability of platinum monolayer catalysts with their structural evolution in the oxygen reduction reaction

Platinum monolayer (Pt ML ) core–shell electrocatalysts for the oxygen reduction reaction (ORR) have attracted great attention because of their exceptional activity and stability for promising practical applications in fuel cells. In this paper, we describe our in-depth investigation of the relationship between the ORR activity and structure of the Pt ML /Pd/C catalyst during the stability test. By virtue of the rotating disk electrode technique, an accelerated degradation test with the potential window of 0.65 to 1.05 V was applied to the Pt ML /Pd/C to interrogate its long-term reliability in the ORR, the change of its electrochemical surface area, and its surface composition and components. The Pt ML /Pd/C catalyst displayed a volcano-like mass/dollar activity profile in the stability test up to 100k cycles. The overall loss of the activity was recorded to be as low as 17% of the initial value. The ORR activity increased in the initial 20k cycles because the freshly prepared Pt ML did not entirely encompass the whole Pd core, but it was integrated to a full coverage with a more stable configuration during the potential cycling owing to its self-healing property. Then, the activity decreased at a much slower rate than the standard Pt/C because the Pd–Pt core–shell structure due to its structural self-retaining property remained intact and impeded the electrochemical Ostwald ripening of the entire particles. Changes in the morphology and configuration of Pt ML were mapped by combining our experimental investigation with model analyses. Finally, the proposed self-healing and self-retaining mechanisms account for the structure-dependent stability in the ORR and play cornerstone roles in formulating ORR core–shell electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Orbital design of topological insulators from two-dimensional semiconductors

Two-dimensional (2D) materials have attracted much attention because they exhibit various intrinsic properties, which are, however, usually not interchangeable. Here we propose a generic approach to convert 2D semiconductors to 2D topological insulators (TIs) via atomic adsorption. The approach is underlined by an orbital design principle that involves introducing an extrinsic s-orbital state of the adsorbate into the intrinsic sp-bands of a 2D semiconductor, so as to induce s–p band inversion for a TI phase, as demonstrated by tight-binding model analyses. Based on first-principles calculations, we successfully apply this approach to convert CuS, CuSe and CuTe into TIs by adsorbing one adatom per unit cell of Na, Na 0.5 K 0.5 and K as well as Rb and Cs. Moreover, if the chalcogens in the 2D semiconductor have a decreasing ability of accepting electrons, the adsorbates should have an increasing ability of donating electrons. Our findings open a new door to discovering TIs by predictive material design beyond finding preexisting TIs.

42 ENGINEERING↗

DOE OSTI2021

Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): relationships among molecular orbital symmetry, lattice symmetry, and electronic-structure characteristics

Two-dimensional covalent organic frameworks (2D-COFs), also referred to as 2D polymer networks, display unusual electronic-structure characteristics, which can significantly enrich and broaden the fields of electronics and spintronics. In this Focus article, the objective of this report is to lay the groundwork for the conceptual description of the fundamental relationships among the COF electronic structures, the symmetries of their 2D lattices, and the frontier molecular orbitals (MOs) of their core and linker components. We focus on monolayers of hexagonal COFs and use tight-binding model analyses to highlight the critical role of the frontier-MO symmetry, in addition to lattice symmetry, in determining the nature of the electronic bands near the Fermi level. We rationalize the intriguing feature that, when the core unit has degenerate highest occupied MOs [or lowest unoccupied MOs], the COF highest valence band [or lowest conduction band] is flat but degenerate with a dispersive band at a high-symmetry point of the Brillouin zone; the consequences of having such band characteristics are briefly described. Multi-layer and bulk 2D COFs are found to maintain the salient features of the monolayer electronic structures albeit with a reduced bandgap due to the interlayer coupling. This Focus article is thus meant to provide an effective framework for the engineering of flat and Dirac bands in 2D polymer networks.

36 MATERIALS SCIENCE↗

DOE OSTI2017

The roles of carrier concentration and interface, bulk, and grain-boundary recombination for 25% efficient CdTe solar cells

CdTe devices have reached efficiencies of 22% due to continuing improvements in bulk material properties, including minority carrier lifetime. Device modeling has helped to guide these device improvements by quantifying the impacts of material properties and different device designs on device performance. One of the barriers to truly predictive device modeling is the interdependence of these material properties. For example, interfaces become more critical as bulk properties, particularly, hole density and carrier lifetime, increase. We present device-modeling analyses that describe the effects of recombination at the interfaces and grain boundaries as lifetime and doping of the CdTe layer change. The doping and lifetime should be priorities for maximizing open-circuit voltage (V oc ) and efficiency improvements. However, interface and grain boundary recombination become bottlenecks for device performance at increased lifetime and doping levels. In conclusion, this work quantifies and discusses these emerging challenges for next-generation CdTe device efficiency.

14 SOLAR ENERGY↗

DOE OSTI2021

Manipulation of Dirac Fermions in Nanochain-Structured Graphene

Graphene has afforded an ideal 2D platform for investigating a rich and fascinating behavior of Dirac fermions. Here, we develop a theoretical mechanism for manipulating the Dirac fermions in graphene, such as from type-I to type-II and type-III, by a top-down nanopatterning approach. We demonstrate that by selective chemical adsorption to pattern the 2D graphene into coupled 1D armchair chains (ACs), the intrinsic isotropic upright Dirac cone becomes anisotropic and strongly tilted. Based on model analyses and first-principles calculations, we show that both the shape and tilt of Dirac cone can be tuned by the species of chemisorption, e.g., halogen vs hydrogen, which modifies the strength of inter-AC coupling. Furthermore, the topological edge states and transport properties of the engineered Dirac fermions are investigated. Our work sheds lights on understanding the Dirac fermions in a nanopatterned graphene platform, and provides guidance for designing nanostructures with novel functionality.

Physics↗

DOE OSTI2021

Bayesian inference of the incompressibility, skewness and kurtosis of nuclear matter from empirical pressures in relativistic heavy-ion collisions

Within the Bayesian statistical framework we infer the incompressibility K 0 , skewness J 0 and kurtosis Z 0 parameters of symmetric nuclear matter (SNM) at its saturation density ρ 0 using the constraining bands on the pressure in cold SNM in the density range of 1.3ρ 0 to 4.5ρ 0 from transport model analyses of kaon production and nuclear collective flow in relativistic heavy-ion collisions. As the default option assuming the K 0 , J 0 and Z 0 have Gaussian prior probability distribution functions (PDFs) with the means and variances of 235±30, -200±200 and -146±1728 MeV, their posterior most probable values are narrowed down to 192$^{+12}_{-16}$ MeV, -180$^{+100}_{-110}$ MeV and ${\mathrm{200}}_{-250}^{+250}$ at 68% confidence level, respectively. The results are largely independent of the prior PDFs of J 0 and Z 0 used. However, if one adopts the strong belief that the incompressibility K 0 has a uniform prior PDF within its absolute boundary of 220–260 MeV as one can find easily in the literature, the posterior most probable values of K 0 , J 0 and Z 0 shift to ${K}_{0}=22{0}_{-0}^{+6}$ MeV, ${J}_{0}=-39{0}_{-70}^{+60}$ MeV and ${Z}_{0}=60{0}_{-200}^{+200}$ MeV, respectively. While the posterior PDFs of the SNM EOS parameters depend somewhat on the prior PDF of K 0 used, the results from using different prior PDFs are qualitatively consistent. The uncertainties of all three parameters are significantly reduced especially for the J 0 and Z 0 parameters compared to their current values.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Giant magnetic anisotropy energy and long coherence time of uranium substitution on defected Al 2 O 3 (0001)

Nanomagnets with giant magnetic anisotropy energy and long coherence time are desired for various technological innovations such as quantum information procession and storage. Based on the first-principles calculations and model analyses, we demonstrate that a single uranium atom substituting Al on the Al 2 O 3 (0001) surface may have high structural stability and large magnetic anisotropy energy up to 48 meV per uranium atom. As the magnetization resides in the localized $\textit{f}$ shell and is not much involved in chemical bonding with neighbors, long coherence time up to ~1.6mS can be achieved for the quantum spin states. These results in this work suggest a different strategy for the search of ultrasmall magnetic units for diverse applications in the quantum information era.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗